OEInteractParams

Attention

This API is currently available in C++ and Python.

class OEInteractParams

The OEInteractParams class provides a general mechanism for retrieving multiple parameters from methods defined in the OEFFParams class. The number and types of parameters required for calculating molecular interactions varies among force fields. To keep the interface consistent among implementations of OEFFParams for various force fields, parameters are stored in the OEInteractParams class. Once parameters have been assigned in an OEInteractParams instance they may be retrieved using OEInteractParams::Get method.

The OEInteractParams class defines the following public methods:

Clear

void Clear()

Assigns all parameters to 0.0 in the OEInteractParams instance.

Get

double Get(unsigned int idx)

Returns the parameter value associated with an integer taken from OEFFParam namespace. The integer argument specifies the type of parameter requested from the OEInteractParams instance. The requested parameter type must match OEFFParams retrieval method to which the OEInteractParams instance was passed.